NPs Basic Information

Name
4,7-Dihydroxy-13-tetradeca-2,5,8-trienolide
Molecular Formula C14H20O4
IUPAC Name*
(3Z,6Z,9Z)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILES
CC1CCC/C=C\C(/C=C\C(/C=C\C(=O)O1)O)O
InChI
InChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4-,8-7-,10-9-
InChIKey
SAORJUUJHIHDBZ-VZNJPDHYSA-N
Synonyms
4,7-dihydroxy-13-tetradeca-2,5,8-trienolide; 5,8-Dihydroxy-14-methyl-1-oxa-3,6,9-cyclotetradecatriene-2-one
CAS NA
PubChem CID 101026049
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 252.31 ALogp: 1.8
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.499 MDCK Permeability: 0.00003360
Pgp-inhibitor: 0.845 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.89 Plasma Protein Binding (PPB): 47.87%
Volume Distribution (VD): 0.421 Fu: 52.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.892
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.727
CYP3A4-inhibitor: 0.077 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 7.96 Half-life (T1/2): 0.942

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.125
Drug-inuced Liver Injury (DILI): 0.304 AMES Toxicity: 0.79
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.642
Skin Sensitization: 0.11 Carcinogencity: 0.093
Eye Corrosion: 0.824 Eye Irritation: 0.323
Respiratory Toxicity: 0.041
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005407 1.000 D02FEM 0.216
ENC003835 0.746 D0WE3O 0.209
ENC002189 0.654 D0K7LU 0.193
ENC003467 0.639 D03DIG 0.189
ENC003465 0.639 D0P0HT 0.184
ENC001867 0.585 D08PIQ 0.183
ENC001433 0.571 D0CZ1Q 0.183
ENC004599 0.559 D06WTZ 0.182
ENC004602 0.559 D03BLF 0.179
ENC005098 0.559 D0CW1P 0.179
*Note: the compound similarity was calculated by RDKIT.